Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67553
Common Name:	DIBUTYL ADIPATE
Systematic Name:	dibutyl hexanedioate
RefMet Name:	Dibutyl adipate
Synonyms:	Dibutyl hexanedioate; Di-n-butyl adipate; Butyl adipate; Hexanedioic acid, dibutyl ester [PubChem Synonyms]
Exact Mass:	258.1831 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H26O4
InChIKey:	XTJFFFGAUHQWII-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax diesters [FA0702]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCOC(=O)CCCCC(=O)OCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7784
HMDB ID:	HMDB0251172
KEGG ID:	C14253
Plant Metabolite Hub(Pmhub):	MS000002204

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y